N-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide

C28H29F3N6O2 — CID 135306867

About N-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide

N-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 135306867) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is N-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 135306867
• Molecular Formula: C28H29F3N6O2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.23
• IUPAC Name: N-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: Cc1cc(-c2[nH]nc3ncc(C(=O)N[C@H]4CN(CC(C)(C)O)C[C@@H]4c4ccccc4C(F)(F)F)cc23)ccn1
• InChI: InChI=1S/C28H29F3N6O2/c1-16-10-17(8-9-32-16)24-20-11-18(12-33-25(20)36-35-24)26(38)34-23-14-37(15-27(2,3)39)13-21(23)19-6-4-5-7-22(19)28(29,30)31/h4-12,21,23,39H,13-15H2,1-3H3,(H,34,38)(H,33,35,36)/t21-,23+/m1/s1
• InChIKey: ARBWABYTDMZTQL-GGAORHGYSA-N
• XLogP: 4.32
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of N-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 135306867) is N-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for N-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1cc(-c2[nH]nc3ncc(C(=O)N[C@H]4CN(CC(C)(C)O)C[C@@H]4c4ccccc4C(F)(F)F)cc23)ccn1.

What is the InChIKey of N-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is ARBWABYTDMZTQL-GGAORHGYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-16-10-17(8-9-32-16)24-20-11-18(12-33-25(20)36-35-24)26(38)34-23-14-37(15-27(2,3)39)13-21(23)19-6-4-5-7-22(19)28(29,30)31/h4-12,21,23,39H,13-15H2,1-3H3,(H,34,38)(H,33,35,36)/t21-,23+/m1/s1.

What are the key properties of N-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?

N-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 538.57 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 135306867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).